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BDBM50498887

E3L057916
Internal ID: BDB057916
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057916/BDB057916.sdf
Basic Properties
Compound ID
E3L057916
Internal ID
BDB057916
Molecular formula
C36H33F3N2O3
Molecular weight
598.665000
Exact mass
598.244328
XLogP
8.8284
TPSA
71.3300
HBA / HBD
2 / 2
Rotatable bonds
8
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
HUWYEWSRWXKTAX-XIFFEERXSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](c3cccc(C(C)C)c3)C(F)(F)F)cc12
Aliases
BDBM50498887 (preferred) 2-[4-[[2,3-dimethyl-5-[[(1S)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM50498887 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50498887 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50498887 Open - 10.1021/acsmedchemlett.5b00218 PMID: 26396687
PubChem CID127035427 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](c3cccc(C(C)C)c3)C(F)(F)F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057916/BDB057916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057916/BDB057916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057916/BDB057916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057916/BDB057916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057916/BDB057916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50498887 IC50 17 nM High DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50498887 EC50 100 nM High DOI: 10.1021/acsmedchemlett.5b00218
PMID: 26396687 		1